ChemSpider 2D Image | diflufenican | C19H11F5N2O2

diflufenican

  • Molecular FormulaC19H11F5N2O2
  • Average mass394.295 Da
  • Monoisotopic mass394.074066 Da
  • ChemSpider ID82834

More details:

Featured data source
The Merck Index Online

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3-Pyridinecarboxamide, N-(2,4-difluorophenyl)-2-[3-(trifluoromethyl)phenoxy]- [ACD/Index Name]
3T8D1VDO6K
83164-33-4 [RN]
diflufenican [BSI] [ISO]
diflufenicanil [French]
MFCD01311804 [MDL number]
N-(2,4-Difluorophenyl)-2-(3-(trifluoromethyl)-phenoxy)nicotinamide
N-(2,4-Difluorophenyl)-2-[3-(trifluoromethyl)phenoxy]-3-pyridinecarboxamide
N-(2,4-Difluorophenyl)-2-[3-(trifluoromethyl)phenoxy]nicotinamide [ACD/IUPAC Name]
N-(2,4-Difluorophényl)-2-[3-(trifluorométhyl)phénoxy]nicotinamide [French] [ACD/IUPAC Name]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4212494 [DBID]
45751_RIEDEL [DBID]
BRN 4212494 [DBID]
CCRIS 4693 [DBID]
FR 1078 [DBID]
MLS000327776 [DBID]
SMR000180823 [DBID]
ZINC04110301 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A pyridinecarboxamide that is pyridine-3-carboxamide substituted by a 2,4-difluorophenyl group at the carbamoyl nitrogen and a 3-(trifluoromethyl)phenoxy group at position 2. ChEBI CHEBI:81824
  • Gas Chromatography

    • Retention Index (Kovats):

      2521 (estimated with error: 89) NIST Spectra mainlib_320510, replib_320566

    • Retention Index (Normal Alkane):

      2396 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C(1 min) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 300 0C (10 min); CAS no: 83164334; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Department of Food Safety, Ministry of Health; Welfare, Analytical methods for residual compositional substances of agricultural chemicals, feed aadditives, and veterinary drugs in foods, 2006.) NIST Spectra nist ri
      2397 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C(1 min) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 300 0C (10 min); CAS no: 83164334; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Department of Food Safety, Ministry of Health; Welfare, Analytical methods for residual compositional substances of agricultural chemicals, feed aadditives, and veterinary drugs in foods, 2006.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 376.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.4±3.0 kJ/mol
Flash Point: 181.3±27.9 °C
Index of Refraction: 1.573
Molar Refractivity: 90.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 768.63
ACD/KOC (pH 5.5): 4047.21
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 750.45
ACD/KOC (pH 7.4): 3951.52
Polar Surface Area: 51 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 274.0±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.53
    Log Kow (Exper. database match) =  4.90
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.01E-009  (Modified Grain method)
    MP  (exp database):  160 deg C
    VP  (exp database):  3.18E-08 mm Hg at 25 deg C
    Subcooled liquid VP: 6.88E-007 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.2171
       log Kow used: 4.90 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.05 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1997); <0.05 mg/L

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5512 mg/L
    Wat Sol (Exper. database match) =  0.05
       Exper. Ref:  TOMLIN,C (1997); <0.05 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.77E-012  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 3.25E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.583E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (exp database)
  Log Kaw used:  -4.877  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.777
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.3931
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.6745  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2952  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0035
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1330
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.17E-005 Pa (6.88E-007 mm Hg)
  Log Koa (Koawin est  ): 9.777
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0327 
       Octanol/air (Koa) model:  0.00147 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.542 
       Mackay model           :  0.723 
       Octanol/air (Koa) model:  0.105 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.1962 E-12 cm3/molecule-sec
      Half-Life =     3.346 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    40.158 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.633 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.099E+005
      Log Koc:  5.041 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.073 (BCF = 1183)
       log Kow used: 4.90 (expkow database)

 Volatilization from Water:
    Henry LC:  3.25E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       3579  hours   (149.1 days)
    Half-Life from Model Lake : 3.921E+004  hours   (1634 days)

 Removal In Wastewater Treatment:
    Total removal:              74.29  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.63  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0991          80.3         1000       
   Water     3.56            4.32e+003    1000       
   Soil      82.5            8.64e+003    1000       
   Sediment  13.8            3.89e+004    0          
     Persistence Time: 7.62e+003 hr

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